1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 724960
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cc3cc(O)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H27N3O3/c1-14-20(15(2)27-22-14)13-23-10-17-6-7-18(12-23)24(11-17)21(26)9-16-4-3-5-19(25)8-16/h3-5,8,17-18,25H,6-7,9-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: WVMFHFOLJMZYJM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-hydroxyphenyl)ethanone
• 别名: 3-(2-{(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.450051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5695448
• LogD (pH = 7.4): 1.1738404
• Log P: 1.6192213
• 摩尔折射率: 104.6294 cm^3
• 极化性: 39.729607 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.74
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4